(2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide

C34H36O4P2 — CID 70936613

About (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide

(2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide (PubChem CID 70936613) has the molecular formula C34H36O4P2 and a molecular weight of 570.61 g/mol. Its IUPAC name is (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide.

Molecular Properties

• Compound Name: (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide
• PubChem CID: 70936613
• Molecular Formula: C34H36O4P2
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.21
• IUPAC Name: (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide
• SMILES: CC(C)(C)[P@@]1(=O)c2c(cccc2-c2ccccc2)O[C@@H]1[C@H]1Oc2cccc(-c3ccccc3)c2[P@]1(=O)C(C)(C)C
• InChI: InChI=1S/C34H36O4P2/c1-33(2,3)39(35)29-25(23-15-9-7-10-16-23)19-13-21-27(29)37-31(39)32-38-28-22-14-20-26(24-17-11-8-12-18-24)30(28)40(32,36)34(4,5)6/h7-22,31-32H,1-6H3/t31-,32-,39+,40+/m0/s1
• InChIKey: NUTWWXFLXITCFZ-QGJJZOTOSA-N
• XLogP: 8.73
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide?

The IUPAC name of (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide (CID 70936613) is (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide.

What is the SMILES notation for (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide?

The canonical SMILES for (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide is CC(C)(C)[P@@]1(=O)c2c(cccc2-c2ccccc2)O[C@@H]1[C@H]1Oc2cccc(-c3ccccc3)c2[P@]1(=O)C(C)(C)C.

What is the InChIKey of (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide?

The InChIKey is NUTWWXFLXITCFZ-QGJJZOTOSA-N. The full InChI is InChI=1S/C34H36O4P2/c1-33(2,3)39(35)29-25(23-15-9-7-10-16-23)19-13-21-27(29)37-31(39)32-38-28-22-14-20-26(24-17-11-8-12-18-24)30(28)40(32,36)34(4,5)6/h7-22,31-32H,1-6H3/t31-,32-,39+,40+/m0/s1.

What are the key properties of (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide?

(2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide has a molecular weight of 570.61 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-tert-butyl-2-[(2S,3R)-3-tert-butyl-3-oxo-4-phenyl-2H-1,3λ5-benzoxaphosphol-2-yl]-4-phenyl-2H-1,3λ5-benzoxaphosphole 3-oxide is sourced from PubChem (CID 70936613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).